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258279-04-8 molecular structure
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ChemBase ID: 106158
Molecular Formular: C149H249N47O42
Molecular Mass: 3370.86106
Monoisotopic Mass: 3368.87932524
SMILES and InChIs

SMILES:
CCCCCCCC(=O)N(C(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)O)C(=O)C(CO)NC(=O)CN
Canonical SMILES:
CCCCCCCC(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)O)CCCNC(=N)N)CCC(=O)N)CC(C)C)CCCCN)C)CCCCN)CCCCN)CO)CCC(=O)O)CCCCN)CCCNC(=N)N)CCC(=O)N)CCC(=O)N)C(C)C)CCCNC(=N)N)CCC(=O)N)Cc1nc[nH]c1)CCC(=O)O)CO)CC(C)C)Cc1ccccc1)CO)C(=O)C(NC(=O)CN)CO
InChI:
InChI=1S/C149H249N47O42/c1-9-10-11-12-16-45-116(206)196(144(235)105(77-199)171-115(205)73-154)110(78-200)139(230)188-101(71-84-32-14-13-15-33-84)133(224)186-100(70-81(4)5)132(223)190-104(76-198)143(234)193-66-29-42-107(193)137(228)180-95(51-57-118(209)210)128(219)187-102(72-85-74-165-79-169-85)134(225)179-92(47-53-112(156)202)126(217)175-90(39-26-63-167-148(161)162)130(221)191-119(82(6)7)140(231)181-93(48-54-113(157)203)127(218)177-91(46-52-111(155)201)125(216)174-89(38-25-62-166-147(159)160)122(213)173-87(35-18-22-59-151)121(212)178-94(50-56-117(207)208)129(220)189-103(75-197)135(226)176-88(36-19-23-60-152)123(214)182-96(37-20-24-61-153)141(232)195-68-31-44-109(195)145(236)194-67-30-41-106(194)136(227)170-83(8)120(211)172-86(34-17-21-58-150)124(215)185-99(69-80(2)3)131(222)183-97(49-55-114(158)204)142(233)192-65-28-43-108(192)138(229)184-98(146(237)238)40-27-64-168-149(163)164/h13-15,32-33,74,79-83,86-110,119,197-200H,9-12,16-31,34-73,75-78,150-154H2,1-8H3,(H2,155,201)(H2,156,202)(H2,157,203)(H2,158,204)(H,165,169)(H,170,227)(H,171,205)(H,172,211)(H,173,213)(H,174,216)(H,175,217)(H,176,226)(H,177,218)(H,178,212)(H,179,225)(H,180,228)(H,181,231)(H,182,214)(H,183,222)(H,184,229)(H,185,215)(H,186,224)(H,187,219)(H,188,230)(H,189,220)(H,190,223)(H,191,221)(H,207,208)(H,209,210)(H,237,238)(H4,159,160,166)(H4,161,162,167)(H4,163,164,168)
InChIKey:
QPONSPOGTFKFDV-UHFFFAOYSA-N

Cite this record

CBID:106158 http://www.chembase.cn/molecule-106158.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
Synonyms
GHRELIN, HUMAN
CAS Number
258279-04-8
PubChem SID
162094236
PubChem CID
44134733

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02199641 external link Add to cart Please log in.
Data Source Data ID
PubChem 44134733 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0150232  H Acceptors 57 
H Donor 48  LogD (pH = 5.5) -30.797054 
LogD (pH = 7.4) -29.941113  Log P -24.997448 
Molar Refractivity 876.6774 cm3 Polarizability 331.1345 Å3
Polar Surface Area 1468.48 Å2 Rotatable Bonds 116 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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